3-(3-amino-4-oxo-quinazolin-2-yl)propanoic acid

ID: ALA4521230

PubChem CID: 5154892

Max Phase: Preclinical

Molecular Formula: C11H11N3O3

Molecular Weight: 233.23

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nn1c(CCC(=O)O)nc2ccccc2c1=O

Standard InChI:  InChI=1S/C11H11N3O3/c12-14-9(5-6-10(15)16)13-8-4-2-1-3-7(8)11(14)17/h1-4H,5-6,12H2,(H,15,16)

Standard InChI Key:  ROHOLLIAURHZCF-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
   16.9071  -15.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6243  -14.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3335  -15.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3335  -15.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6226  -16.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9071  -15.8682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0466  -16.2777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7597  -15.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7597  -15.0377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0466  -14.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0466  -13.8017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4770  -14.6271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4770  -16.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1902  -15.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9034  -16.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6207  -15.8629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9034  -17.1031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  6  5  2  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  3 10  1  0
 10 11  2  0
  9 12  1  0
  8 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4521230

   3-(3-Amino-4-oxo-3,4-dihydro-2-quinazolinyl)propanoic acid

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 233.23

Molecular Weight (Monoisotopic): 233.0800

AlogP: 0.13

#Rotatable Bonds: 3

Polar Surface Area: 98.21

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.67

CX Basic pKa: 4.94

CX LogP: -0.61

CX LogD: -2.73

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.73

Np Likeness Score: -0.97

References

1. Schepetkin IA, Karpenko AS, Khlebnikov AI, Shibinska MO, Levandovskiy IA, Kirpotina LN, Danilenko NV, Quinn MT..  (2019)  Synthesis, anticancer activity, and molecular modeling of 1,4-naphthoquinones that inhibit MKK7 and Cdc25.,  183  [PMID:31563013] [10.1016/j.ejmech.2019.111719]

Source

Source(1):

• Scientific Literature